ChemSpider 2D Image | 2-Phenyl-1,3-propanediol | C9H12O2

2-Phenyl-1,3-propanediol

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID222786

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Propanediol, 2-phenyl- [ACD/Index Name]
2-Phenyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-Phenyl-1,3-propanediol [ACD/IUPAC Name]
2-Phényl-1,3-propanediol [French] [ACD/IUPAC Name]
2-phenylpropane-1,3-diol
Q1YR&1Q [WLN]
135871-41-9 [RN]
1570-95-2 [RN]
159989-65-8 [RN]
2-Phenyl-1,3-propanediole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

559296_ALDRICH [DBID]
NSC78023 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 310.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 153.8±16.9 °C
Index of Refraction: 1.560
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.70
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 57.70
Polar Surface Area: 40 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 134.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.202e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   1.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.213E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1753
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1299  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7118
   Biowin6 (MITI Non-Linear Model):   0.8656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8133
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 7.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  3.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8827 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.159E+004  hours   (2150 days)
    Half-Life from Model Lake : 5.629E+005  hours   (2.346E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           16.2         1000       
   Water     36.4            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 550 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.202e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   1.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.213E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1753
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1299  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7118
   Biowin6 (MITI Non-Linear Model):   0.8656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8133
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 7.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  3.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8827 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.159E+004  hours   (2150 days)
    Half-Life from Model Lake : 5.629E+005  hours   (2.346E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           16.2         1000       
   Water     36.4            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 550 hr




                    

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